methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate

C27H36N2O4 — CID 11597634

IUPACmethyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OCC3CC3)C(=O)OC)cc2)c1
InChIInChI=1S/C27H36N2O4/c1-4-5-6-16-28-27(31)29(2)24-9-7-8-23(18-24)22-14-12-20(13-15-22)17-25(26(30)32-3)33-19-21-10-11-21/h7-9,12-15,18,21,25H,4-6,10-11,16-17,19H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyMALXQDKQJKFTAE-VWLOTQADSA-N
MW452.60 g/mol
LogP5.20
Rot. Bonds12

About methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate

methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate (PubChem CID 11597634) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
PubChem CID11597634
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Namemethyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OCC3CC3)C(=O)OC)cc2)c1
InChIInChI=1S/C27H36N2O4/c1-4-5-6-16-28-27(31)29(2)24-9-7-8-23(18-24)22-14-12-20(13-15-22)17-25(26(30)32-3)33-19-21-10-11-21/h7-9,12-15,18,21,25H,4-6,10-11,16-17,19H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyMALXQDKQJKFTAE-VWLOTQADSA-N
XLogP5.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea
CID 10256573
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
(2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid
CID 69379370
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate
CID 67304613
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11620421
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
CID 91429920

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate (CID 11597634) is methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate is CCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OCC3CC3)C(=O)OC)cc2)c1.
What is the InChIKey of methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate?
The InChIKey is MALXQDKQJKFTAE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-4-5-6-16-28-27(31)29(2)24-9-7-8-23(18-24)22-14-12-20(13-15-22)17-25(26(30)32-3)33-19-21-10-11-21/h7-9,12-15,18,21,25H,4-6,10-11,16-17,19H2,1-3H3,(H,28,31)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate?
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate has a molecular weight of 452.60 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 11597634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).